MMsINC Database Search


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MMsINC code: MMs03364036

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c3c(OC4OC=CC34O)cc(OC)c2C2=C(C(O)CC2)C1=O

InChI:

InChI=1/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,8,16,18,20H,2-3H2,1H3/t8-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.767 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.16379	SlogP: 1.284	Reactive groups: 0

Topological Properties
Globularity: 0.0692967	Sterimol/B1: 2.11157	Sterimol/B2: 3.34397	Sterimol/B3: 3.49599
Sterimol/B4: 9.28729	Sterimol/L: 13.7083

Surface and Volume Properties
Accessible surface: 512.214	Positive charged surface: 344.253	Negative charged surface: 167.961	Volume: 275.875
Hydrophobic surface: 334.036	Hydrophilic surface: 178.178

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.